tert-butyl N-[(3S)-1-[3-[(3-amino-6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate

C21H29BrN6O2 — CID 87689947

IUPACtert-butyl N-[(3S)-1-[3-[(3-amino-6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2ccncc2NCc2nc(Br)ccc2N)C1
InChIInChI=1S/C21H29BrN6O2/c1-21(2,3)30-20(29)26-14-5-4-10-28(13-14)18-8-9-24-11-17(18)25-12-16-15(23)6-7-19(22)27-16/h6-9,11,14,25H,4-5,10,12-13,23H2,1-3H3,(H,26,29)/t14-/m0/s1
InChIKeyJBNZWOBLISUISX-AWEZNQCLSA-N
MW477.41 g/mol
LogP3.93
Rot. Bonds5

About tert-butyl N-[(3S)-1-[3-[(3-amino-6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[3-[(3-amino-6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 87689947) has the molecular formula C21H29BrN6O2 and a molecular weight of 477.41 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[3-[(3-amino-6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[3-[(3-amino-6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate
PubChem CID87689947
Molecular FormulaC21H29BrN6O2
Molecular Weight477.41 g/mol
Exact Mass476.15
IUPAC Nametert-butyl N-[(3S)-1-[3-[(3-amino-6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2ccncc2NCc2nc(Br)ccc2N)C1
InChIInChI=1S/C21H29BrN6O2/c1-21(2,3)30-20(29)26-14-5-4-10-28(13-14)18-8-9-24-11-17(18)25-12-16-15(23)6-7-19(22)27-16/h6-9,11,14,25H,4-5,10,12-13,23H2,1-3H3,(H,26,29)/t14-/m0/s1
InChIKeyJBNZWOBLISUISX-AWEZNQCLSA-N
XLogP3.93
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[3-[(3-amino-6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[3-[(3-amino-6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate (CID 87689947) is tert-butyl N-[(3S)-1-[3-[(3-amino-6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[3-[(3-amino-6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[3-[(3-amino-6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCN(c2ccncc2NCc2nc(Br)ccc2N)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[3-[(3-amino-6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate?
The InChIKey is JBNZWOBLISUISX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H29BrN6O2/c1-21(2,3)30-20(29)26-14-5-4-10-28(13-14)18-8-9-24-11-17(18)25-12-16-15(23)6-7-19(22)27-16/h6-9,11,14,25H,4-5,10,12-13,23H2,1-3H3,(H,26,29)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[3-[(3-amino-6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[3-[(3-amino-6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 477.41 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[3-[(3-amino-6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 87689947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).